These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

157 related articles for article (PubMed ID: 26614328)

  • 1. Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization.
    Sebetci A; Beran GJ
    J Chem Theory Comput; 2010 Jan; 6(1):155-67. PubMed ID: 26614328
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization.
    Wen S; Beran GJ
    J Chem Theory Comput; 2011 Nov; 7(11):3733-42. PubMed ID: 26598268
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields.
    Beran GJ
    J Chem Phys; 2009 Apr; 130(16):164115. PubMed ID: 19405569
    [TBL] [Abstract][Full Text] [Related]  

  • 4. S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.
    Chaudret R; Gresh N; Narth C; Lagardère L; Darden TA; Cisneros GA; Piquemal JP
    J Phys Chem A; 2014 Sep; 118(35):7598-612. PubMed ID: 24878003
    [TBL] [Abstract][Full Text] [Related]  

  • 5. An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.
    Huang J; Mei Y; König G; Simmonett AC; Pickard FC; Wu Q; Wang LP; MacKerell AD; Brooks BR; Shao Y
    J Chem Theory Comput; 2017 Feb; 13(2):679-695. PubMed ID: 28081366
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force Field.
    Dehez F; Ángyán JG; Gutiérrez IS; Luque FJ; Schulten K; Chipot C
    J Chem Theory Comput; 2007 Nov; 3(6):1914-26. PubMed ID: 26636194
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator.
    Harder E; Anisimov VM; Vorobyov IV; Lopes PE; Noskov SY; MacKerell AD; Roux B
    J Chem Theory Comput; 2006 Nov; 2(6):1587-97. PubMed ID: 26627029
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions.
    Mannfors B; Palmo K; Krimm S
    J Phys Chem A; 2008 Dec; 112(49):12667-78. PubMed ID: 19012387
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent.
    Theel KL; Wen S; Beran GJ
    J Chem Phys; 2013 Aug; 139(8):081103. PubMed ID: 24006967
    [TBL] [Abstract][Full Text] [Related]  

  • 11. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.
    Dziedzic J; Mao Y; Shao Y; Ponder J; Head-Gordon T; Head-Gordon M; Skylaris CK
    J Chem Phys; 2016 Sep; 145(12):124106. PubMed ID: 27782640
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Key role of the polarization anisotropy of water in modeling classical polarizable force fields.
    Piquemal JP; Chelli R; Procacci P; Gresh N
    J Phys Chem A; 2007 Aug; 111(33):8170-6. PubMed ID: 17665882
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.
    Curutchet C; Cupellini L; Kongsted J; Corni S; Frediani L; Steindal AH; Guido CA; Scalmani G; Mennucci B
    J Chem Theory Comput; 2018 Mar; 14(3):1671-1681. PubMed ID: 29439575
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases.
    Chelli R; Schettino V; Procacci P
    J Chem Phys; 2005 Jun; 122(23):234107. PubMed ID: 16008430
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Some practical approaches to treating electrostatic polarization of proteins.
    Ji C; Mei Y
    Acc Chem Res; 2014 Sep; 47(9):2795-803. PubMed ID: 24883956
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Calculation of protein-ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effects.
    Söderhjelm P; Aquilante F; Ryde U
    J Phys Chem B; 2009 Aug; 113(32):11085-94. PubMed ID: 19618955
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A; Rivail JL; Assfeld X
    Acc Chem Res; 2013 Feb; 46(2):596-603. PubMed ID: 23249409
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.
    Jiang N; Ma J
    J Phys Chem A; 2008 Oct; 112(40):9854-67. PubMed ID: 18788721
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA; Jagielska A; Scheraga HA
    J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Ab initio based polarizable force field parametrization.
    Masia M
    J Chem Phys; 2008 May; 128(18):184107. PubMed ID: 18532799
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.